============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 16 1.000 4.822 -1.045 2.833 -99.200 -91.000 TRP 31 1.040 0.401 1.531 -2.784 -99.200 -91.000 TRP6 31 1.020 -1.859 0.957 -2.507 -99.200 -91.000 HIS 39 0.900 8.168 -4.878 -1.513 -99.200 -91.000 PHE 43 1.000 -5.866 0.168 1.745 -99.200 -91.000 HIS 58 0.900 -4.614 -3.702 -5.481 -99.200 -91.000 PHE 63 1.000 5.696 -11.314 -9.929 -99.200 -91.000 PHE 69 1.000 -1.637 -4.825 -7.702 -99.200 -91.000 PHE 73 1.000 -5.918 5.648 -0.224 -99.200 -91.000 TYR 79 0.840 -9.322 2.270 4.190 -99.200 -91.000 TYR 81 0.840 0.154 0.993 2.535 -99.200 -91.000 TYR 82 0.840 -0.397 -5.937 7.327 -99.200 -91.000 HIS 86 0.900 8.846 -8.204 2.291 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxfA6 ALA 1 H -0.01 0.00 0.18 -0.55 8.40 8.03 1jxfA6 ALA 1 HA -0.03 -0.06 0.17 -0.75 4.34 3.67 1jxfA6 ALA 1 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.37 1jxfA6 ASN 2 H -0.06 0.12 0.11 -0.55 8.53 8.15 1jxfA6 ASN 2 HA -0.11 0.06 0.67 -0.75 4.76 4.63 1jxfA6 ASN 2 HB2 -0.16 0.15 0.04 -0.04 2.88 2.87 1jxfA6 ASN 2 HB3 -0.11 -0.08 0.13 -0.04 2.79 2.69 1jxfA6 ASN 2 HD21 -0.12 0.11 -0.16 -0.04 7.03 6.82 1jxfA6 ASN 2 HD22 -0.07 -0.02 -0.01 -0.04 7.74 7.60 1jxfA6 ALA 3 H -0.17 0.13 0.25 -0.55 8.40 8.05 1jxfA6 ALA 3 HA -0.08 0.12 0.50 -0.75 4.34 4.13 1jxfA6 ALA 3 HB3 -0.08 0.00 -0.02 -0.04 1.41 1.27 1jxfA6 THR 4 H -0.07 0.21 0.12 -0.55 8.28 7.99 1jxfA6 THR 4 HA -0.24 0.21 0.88 -0.75 4.39 4.48 1jxfA6 THR 4 HB -0.06 -0.04 0.08 -0.04 4.32 4.26 1jxfA6 THR 4 HG23 -0.05 0.03 -0.12 -0.04 1.22 1.03 1jxfA6 VAL 5 H -0.22 0.32 0.17 -0.55 8.24 7.96 1jxfA6 VAL 5 HA 0.14 0.28 0.95 -0.75 4.13 4.76 1jxfA6 VAL 5 HB 0.50 -0.07 -0.11 -0.04 2.12 2.39 1jxfA6 VAL 5 HG13 0.56 0.04 -0.31 -0.04 0.97 1.22 1jxfA6 VAL 5 HG23 0.19 -0.00 -0.26 -0.04 0.95 0.84 1jxfA6 LYS 6 H 0.19 0.48 0.20 -0.55 8.42 8.74 1jxfA6 LYS 6 HA 0.16 0.08 1.10 -0.75 4.32 4.91 1jxfA6 LYS 6 HB2 0.06 0.04 0.01 -0.04 1.87 1.94 1jxfA6 LYS 6 HB3 0.07 -0.02 -0.07 -0.04 1.79 1.73 1jxfA6 LYS 6 HG2 0.09 0.20 0.21 -0.04 1.46 1.92 1jxfA6 LYS 6 HG3 0.04 0.01 -0.25 -0.04 1.46 1.22 1jxfA6 LYS 6 HD2 0.03 -0.17 0.01 -0.04 1.69 1.53 1jxfA6 LYS 6 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.65 1jxfA6 LYS 6 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.95 1jxfA6 LYS 6 HE3 0.06 0.18 0.06 -0.04 2.99 3.26 1jxfA6 MET 7 H 0.08 0.57 0.25 -0.55 8.47 8.83 1jxfA6 MET 7 HA -0.29 0.04 0.29 -0.75 4.52 3.81 1jxfA6 MET 7 HB2 0.01 -0.09 0.18 -0.04 2.15 2.22 1jxfA6 MET 7 HB3 -0.37 0.04 -0.06 -0.04 2.03 1.60 1jxfA6 MET 7 HG2 -0.14 0.01 -0.22 -0.04 2.63 2.24 1jxfA6 MET 7 HG3 -0.00 -0.03 -0.15 -0.04 2.56 2.33 1jxfA6 MET 7 HE3 0.11 0.02 -0.44 -0.04 2.10 1.74 1jxfA6 GLY 8 H 0.01 0.03 0.07 -0.55 8.43 7.99 1jxfA6 GLY 8 HA2 -0.04 0.13 1.00 -0.51 4.01 4.60 1jxfA6 GLY 8 HA3 0.07 -0.05 0.31 -0.51 4.01 3.82 1jxfA6 SER 9 H -0.00 0.53 0.34 -0.55 8.46 8.78 1jxfA6 SER 9 HA 0.01 0.17 0.50 -0.75 4.49 4.42 1jxfA6 SER 9 HB2 0.01 0.02 0.05 -0.04 3.95 3.99 1jxfA6 SER 9 HB3 0.01 0.12 0.15 -0.04 3.93 4.17 1jxfA6 ASP 10 H 0.02 0.20 0.10 -0.55 8.40 8.16 1jxfA6 ASP 10 HA 0.01 0.11 0.41 -0.75 4.63 4.41 1jxfA6 ASP 10 HB2 0.01 0.04 0.19 -0.04 2.71 2.91 1jxfA6 ASP 10 HB3 0.01 0.05 0.11 -0.04 2.70 2.83 1jxfA6 SER 11 H 0.01 0.53 -0.17 -0.55 8.46 8.29 1jxfA6 SER 11 HA 0.01 0.15 0.54 -0.75 4.49 4.43 1jxfA6 SER 11 HB2 0.01 -0.11 -0.38 -0.04 3.95 3.43 1jxfA6 SER 11 HB3 0.00 0.01 -0.15 -0.04 3.93 3.75 1jxfA6 GLY 12 H 0.00 -0.03 0.09 -0.55 8.43 7.95 1jxfA6 GLY 12 HA2 0.00 -0.01 0.25 -0.51 4.01 3.74 1jxfA6 GLY 12 HA3 -0.00 0.21 0.73 -0.51 4.01 4.44 1jxfA6 ALA 13 H 0.00 0.10 0.17 -0.55 8.40 8.13 1jxfA6 ALA 13 HA -0.02 0.19 0.77 -0.75 4.34 4.53 1jxfA6 ALA 13 HB3 -0.01 0.04 -0.07 -0.04 1.41 1.33 1jxfA6 LEU 14 H -0.04 0.20 0.10 -0.55 8.37 8.08 1jxfA6 LEU 14 HA 0.01 0.07 0.69 -0.75 4.35 4.38 1jxfA6 LEU 14 HB2 0.05 0.07 0.09 -0.04 1.64 1.80 1jxfA6 LEU 14 HB3 0.06 0.03 0.11 -0.04 1.64 1.79 1jxfA6 LEU 14 HG -0.09 -0.03 0.21 -0.04 1.64 1.68 1jxfA6 LEU 14 HD13 -0.25 0.01 0.04 -0.04 0.93 0.68 1jxfA6 LEU 14 HD23 -0.22 0.01 0.06 -0.04 0.89 0.70 1jxfA6 VAL 15 H -0.10 0.29 0.40 -0.55 8.24 8.27 1jxfA6 VAL 15 HA -0.04 0.14 0.83 -0.75 4.13 4.31 1jxfA6 VAL 15 HB 0.03 0.02 -0.02 -0.04 2.12 2.10 1jxfA6 VAL 15 HG13 -0.00 -0.02 -0.33 -0.04 0.97 0.59 1jxfA6 VAL 15 HG23 -0.00 -0.02 0.00 -0.04 0.95 0.89 1jxfA6 PHE 16 H 0.16 0.14 0.16 -0.55 8.34 8.25 1jxfA6 PHE 16 HA 0.06 0.24 0.59 -0.75 4.62 4.76 1jxfA6 PHE 16 HB2 -0.03 0.06 0.28 -0.04 3.15 3.43 1jxfA6 PHE 16 HB3 0.00 0.01 -0.02 -0.04 3.06 3.00 1jxfA6 PHE 16 HD2 0.09 -0.08 -0.13 -0.04 7.28 7.12 1jxfA6 PHE 16 HE2 0.07 0.01 -0.24 -0.04 7.38 7.18 1jxfA6 PHE 16 HZ -0.01 0.01 -0.32 -0.04 7.32 6.96 1jxfA6 GLU 17 H 0.15 0.48 0.18 -0.55 8.60 8.87 1jxfA6 GLU 17 HA 0.14 -0.11 0.82 -0.75 4.29 4.39 1jxfA6 GLU 17 HB2 0.07 0.05 -0.15 -0.04 2.09 2.02 1jxfA6 GLU 17 HB3 0.07 0.03 -0.04 -0.04 1.99 2.01 1jxfA6 GLU 17 HG2 0.05 0.01 -0.02 -0.04 2.34 2.34 1jxfA6 GLU 17 HG3 0.07 -0.07 0.13 -0.04 2.34 2.43 1jxfA6 PRO 18 HA 0.10 0.00 0.45 -0.51 4.44 4.49 1jxfA6 PRO 18 HB2 0.09 0.19 -0.09 -0.04 2.28 2.43 1jxfA6 PRO 18 HB3 0.07 0.03 0.10 -0.04 2.02 2.18 1jxfA6 PRO 18 HG2 0.10 -0.02 -0.02 -0.04 2.03 2.04 1jxfA6 PRO 18 HG3 0.06 0.04 0.08 -0.04 2.03 2.18 1jxfA6 PRO 18 HD2 0.13 0.04 0.17 -0.04 3.68 3.98 1jxfA6 PRO 18 HD3 0.08 0.18 0.34 -0.04 3.65 4.21 1jxfA6 SER 19 H 0.10 0.11 0.26 -0.55 8.46 8.39 1jxfA6 SER 19 HA 0.15 0.14 0.38 -0.75 4.49 4.40 1jxfA6 SER 19 HB2 0.04 -0.05 0.11 -0.04 3.95 4.00 1jxfA6 SER 19 HB3 0.09 0.16 0.28 -0.04 3.93 4.42 1jxfA6 THR 20 H 0.09 0.05 -0.27 -0.55 8.28 7.61 1jxfA6 THR 20 HA 0.10 0.40 1.01 -0.75 4.39 5.15 1jxfA6 THR 20 HB 0.05 -0.05 0.06 -0.04 4.32 4.33 1jxfA6 THR 20 HG23 0.04 0.02 -0.05 -0.04 1.22 1.19 1jxfA6 VAL 21 H 0.15 0.34 0.18 -0.55 8.24 8.36 1jxfA6 VAL 21 HA 0.09 0.17 0.94 -0.75 4.13 4.57 1jxfA6 VAL 21 HB 0.09 -0.01 -0.00 -0.04 2.12 2.15 1jxfA6 VAL 21 HG13 0.17 0.01 -0.38 -0.04 0.97 0.73 1jxfA6 VAL 21 HG23 0.20 -0.03 -0.16 -0.04 0.95 0.92 1jxfA6 THR 22 H 0.06 0.20 0.11 -0.55 8.28 8.11 1jxfA6 THR 22 HA 0.09 0.43 1.11 -0.75 4.39 5.25 1jxfA6 THR 22 HB 0.04 -0.05 0.13 -0.04 4.32 4.40 1jxfA6 THR 22 HG23 0.04 0.03 -0.07 -0.04 1.22 1.17 1jxfA6 ILE 23 H 0.13 0.36 0.22 -0.55 8.25 8.40 1jxfA6 ILE 23 HA 0.04 0.23 0.98 -0.75 4.18 4.67 1jxfA6 ILE 23 HB 0.03 -0.05 0.23 -0.04 1.89 2.06 1jxfA6 ILE 23 HG12 0.32 -0.06 -0.10 -0.04 1.49 1.62 1jxfA6 ILE 23 HG13 0.26 0.02 -0.02 -0.04 1.21 1.43 1jxfA6 ILE 23 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 1jxfA6 ILE 23 HD13 0.09 -0.01 -0.11 -0.04 0.88 0.81 1jxfA6 LYS 24 H 0.03 0.13 0.17 -0.55 8.42 8.20 1jxfA6 LYS 24 HA 0.04 0.15 0.60 -0.75 4.32 4.35 1jxfA6 LYS 24 HB2 0.02 -0.02 0.06 -0.04 1.87 1.88 1jxfA6 LYS 24 HB3 0.02 0.03 0.17 -0.04 1.79 1.97 1jxfA6 LYS 24 HG2 0.02 -0.03 0.00 -0.04 1.46 1.41 1jxfA6 LYS 24 HG3 0.01 0.01 0.05 -0.04 1.46 1.49 1jxfA6 LYS 24 HD2 0.01 0.02 0.06 -0.04 1.69 1.74 1jxfA6 LYS 24 HD3 0.02 0.03 0.04 -0.04 1.68 1.73 1jxfA6 LYS 24 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1jxfA6 LYS 24 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1jxfA6 ALA 25 H 0.04 0.26 0.20 -0.55 8.40 8.34 1jxfA6 ALA 25 HA 0.08 0.28 0.89 -0.75 4.34 4.83 1jxfA6 ALA 25 HB3 0.04 0.06 0.09 -0.04 1.41 1.56 1jxfA6 GLY 26 H 0.08 0.88 0.45 -0.55 8.43 9.29 1jxfA6 GLY 26 HA2 0.03 -0.09 0.31 -0.51 4.01 3.75 1jxfA6 GLY 26 HA3 0.02 0.16 0.83 -0.51 4.01 4.51 1jxfA6 GLU 27 H 0.04 0.09 -0.34 -0.55 8.60 7.84 1jxfA6 GLU 27 HA -0.03 0.12 0.44 -0.75 4.29 4.06 1jxfA6 GLU 27 HB2 -0.00 -0.06 -0.06 -0.04 2.09 1.93 1jxfA6 GLU 27 HB3 -0.04 0.07 -0.01 -0.04 1.99 1.97 1jxfA6 GLU 27 HG2 -0.08 0.05 0.02 -0.04 2.34 2.29 1jxfA6 GLU 27 HG3 -0.06 0.01 0.09 -0.04 2.34 2.35 1jxfA6 GLU 28 H -0.14 0.14 0.20 -0.55 8.60 8.26 1jxfA6 GLU 28 HA -0.28 0.06 1.06 -0.75 4.29 4.37 1jxfA6 GLU 28 HB2 -0.21 0.21 0.25 -0.04 2.09 2.31 1jxfA6 GLU 28 HB3 -0.12 -0.02 -0.04 -0.04 1.99 1.77 1jxfA6 GLU 28 HG2 -0.21 0.02 -0.33 -0.04 2.34 1.79 1jxfA6 GLU 28 HG3 -0.13 0.02 -0.06 -0.04 2.34 2.13 1jxfA6 VAL 29 H -0.60 0.40 0.35 -0.55 8.24 7.84 1jxfA6 VAL 29 HA -0.52 0.35 0.95 -0.75 4.13 4.16 1jxfA6 VAL 29 HB -1.57 -0.08 -0.06 -0.04 2.12 0.37 1jxfA6 VAL 29 HG13 -1.19 0.01 -0.26 -0.04 0.97 -0.51 1jxfA6 VAL 29 HG23 -0.79 -0.01 -0.19 -0.04 0.95 -0.08 1jxfA6 LYS 30 H -0.45 0.48 0.30 -0.55 8.42 8.19 1jxfA6 LYS 30 HA -0.30 0.32 1.16 -0.75 4.32 4.74 1jxfA6 LYS 30 HB2 -0.17 -0.05 -0.06 -0.04 1.87 1.55 1jxfA6 LYS 30 HB3 -0.17 -0.02 0.07 -0.04 1.79 1.63 1jxfA6 LYS 30 HG2 -0.07 -0.03 -0.18 -0.04 1.46 1.14 1jxfA6 LYS 30 HG3 -0.05 0.19 0.11 -0.04 1.46 1.67 1jxfA6 LYS 30 HD2 -0.05 0.01 -0.07 -0.04 1.69 1.53 1jxfA6 LYS 30 HD3 -0.08 -0.07 -0.05 -0.04 1.68 1.44 1jxfA6 LYS 30 HE2 -0.04 0.04 -0.06 -0.04 2.99 2.89 1jxfA6 LYS 30 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.89 1jxfA6 TRP 31 H 0.10 0.52 0.24 -0.55 7.97 8.28 1jxfA6 TRP 31 HA -0.00 0.46 1.01 -0.75 4.62 5.32 1jxfA6 TRP 31 HB2 0.01 -0.11 0.00 -0.04 3.23 3.09 1jxfA6 TRP 31 HB3 0.04 -0.01 -0.08 -0.04 3.23 3.14 1jxfA6 TRP 31 HD1 0.12 0.05 -0.30 -0.04 7.22 7.04 1jxfA6 TRP 31 HE1 -0.13 0.02 -0.23 -0.04 10.20 9.82 1jxfA6 TRP 31 HE3 -0.08 -0.07 -0.35 -0.04 7.59 7.04 1jxfA6 TRP 31 HZ2 -0.37 -0.00 -0.19 -0.04 7.44 6.84 1jxfA6 TRP 31 HZ3 -0.04 0.11 -0.37 -0.04 7.13 6.79 1jxfA6 TRP 31 HH2 -0.07 0.05 -0.15 -0.04 7.19 6.98 1jxfA6 VAL 32 H 0.22 0.39 0.36 -0.55 8.24 8.66 1jxfA6 VAL 32 HA 0.04 0.18 0.86 -0.75 4.13 4.46 1jxfA6 VAL 32 HB 0.05 -0.02 -0.02 -0.04 2.12 2.09 1jxfA6 VAL 32 HG13 0.01 0.04 -0.13 -0.04 0.97 0.85 1jxfA6 VAL 32 HG23 0.01 -0.01 -0.43 -0.04 0.95 0.47 1jxfA6 ASN 33 H 0.00 0.28 0.10 -0.55 8.53 8.36 1jxfA6 ASN 33 HA 0.06 0.01 0.79 -0.75 4.76 4.86 1jxfA6 ASN 33 HB2 -0.03 0.05 0.02 -0.04 2.88 2.88 1jxfA6 ASN 33 HB3 -0.00 0.10 -0.13 -0.04 2.79 2.72 1jxfA6 ASN 33 HD21 0.00 0.00 -0.61 -0.04 7.03 6.39 1jxfA6 ASN 33 HD22 0.06 0.04 -0.44 -0.04 7.74 7.36 1jxfA6 ASN 34 H 0.07 0.03 0.07 -0.55 8.53 8.16 1jxfA6 ASN 34 HA 0.03 0.25 0.94 -0.75 4.76 5.22 1jxfA6 ASN 34 HB2 0.03 0.16 -0.05 -0.04 2.88 2.98 1jxfA6 ASN 34 HB3 0.03 -0.08 -0.15 -0.04 2.79 2.55 1jxfA6 ASN 34 HD21 0.02 0.15 -0.14 -0.04 7.03 7.02 1jxfA6 ASN 34 HD22 0.02 -0.05 -0.09 -0.04 7.74 7.58 1jxfA6 LYS 35 H 0.07 0.13 0.10 -0.55 8.42 8.16 1jxfA6 LYS 35 HA 0.03 0.21 0.62 -0.75 4.32 4.42 1jxfA6 LYS 35 HB2 0.02 -0.03 -0.12 -0.04 1.87 1.70 1jxfA6 LYS 35 HB3 0.01 -0.06 0.05 -0.04 1.79 1.75 1jxfA6 LYS 35 HG2 0.01 0.00 -0.01 -0.04 1.46 1.42 1jxfA6 LYS 35 HG3 0.02 0.33 -0.00 -0.04 1.46 1.76 1jxfA6 LYS 35 HD2 0.02 -0.06 -0.37 -0.04 1.69 1.24 1jxfA6 LYS 35 HD3 0.01 -0.04 -0.30 -0.04 1.68 1.31 1jxfA6 LYS 35 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 1jxfA6 LYS 35 HE3 0.01 0.02 -0.10 -0.04 2.99 2.88 1jxfA6 LEU 36 H -0.02 0.16 0.08 -0.55 8.37 8.05 1jxfA6 LEU 36 HA -0.09 0.08 0.32 -0.75 4.35 3.91 1jxfA6 LEU 36 HB2 0.05 0.13 -0.21 -0.04 1.64 1.57 1jxfA6 LEU 36 HB3 -0.20 0.06 0.18 -0.04 1.64 1.63 1jxfA6 LEU 36 HG -0.05 -0.17 -0.04 -0.04 1.64 1.34 1jxfA6 LEU 36 HD13 -0.08 0.04 0.01 -0.04 0.93 0.86 1jxfA6 LEU 36 HD23 -0.01 0.03 -0.42 -0.04 0.89 0.45 1jxfA6 SER 37 H -0.04 0.02 -0.03 -0.55 8.46 7.87 1jxfA6 SER 37 HA -0.13 0.16 0.42 -0.75 4.49 4.18 1jxfA6 SER 37 HB2 0.10 0.15 0.06 -0.04 3.95 4.21 1jxfA6 SER 37 HB3 0.05 -0.06 -0.08 -0.04 3.93 3.80 1jxfA6 PRO 38 HA 0.15 0.33 0.50 -0.51 4.44 4.91 1jxfA6 PRO 38 HB2 0.18 -0.05 0.01 -0.04 2.28 2.37 1jxfA6 PRO 38 HB3 0.51 0.02 0.07 -0.04 2.02 2.58 1jxfA6 PRO 38 HG2 0.10 0.02 0.05 -0.04 2.03 2.16 1jxfA6 PRO 38 HG3 0.17 0.03 0.05 -0.04 2.03 2.24 1jxfA6 PRO 38 HD2 0.04 0.08 0.22 -0.04 3.68 3.98 1jxfA6 PRO 38 HD3 0.05 0.11 0.28 -0.04 3.65 4.05 1jxfA6 HIS 39 H 0.10 0.17 0.18 -0.55 8.41 8.31 1jxfA6 HIS 39 HA 0.08 0.17 0.94 -0.75 4.63 5.07 1jxfA6 HIS 39 HB2 0.03 -0.08 -0.07 -0.04 3.26 3.11 1jxfA6 HIS 39 HB3 0.02 -0.04 -0.06 -0.04 3.20 3.08 1jxfA6 HIS 39 HD2 0.16 -0.13 0.20 -0.04 6.97 7.15 1jxfA6 HIS 39 HE1 -0.11 -0.19 0.01 -0.04 7.75 7.42 1jxfA6 ASN 40 H 0.19 0.14 0.13 -0.55 8.53 8.44 1jxfA6 ASN 40 HA 0.14 0.16 0.79 -0.75 4.76 5.10 1jxfA6 ASN 40 HB2 0.07 0.14 -0.03 -0.04 2.88 3.02 1jxfA6 ASN 40 HB3 0.10 0.29 -0.10 -0.04 2.79 3.04 1jxfA6 ASN 40 HD21 0.06 0.20 -0.03 -0.04 7.03 7.22 1jxfA6 ASN 40 HD22 0.04 -0.04 -0.00 -0.04 7.74 7.70 1jxfA6 ILE 41 H -0.01 0.28 0.12 -0.55 8.25 8.09 1jxfA6 ILE 41 HA -0.01 0.22 0.89 -0.75 4.18 4.54 1jxfA6 ILE 41 HB -0.53 -0.05 0.04 -0.04 1.89 1.31 1jxfA6 ILE 41 HG12 -1.18 0.02 -0.23 -0.04 1.49 0.06 1jxfA6 ILE 41 HG13 -0.12 0.15 -0.39 -0.04 1.21 0.82 1jxfA6 ILE 41 HG23 -1.12 0.02 -0.25 -0.04 0.93 -0.47 1jxfA6 ILE 41 HD13 -0.23 -0.02 -0.27 -0.04 0.88 0.32 1jxfA6 VAL 42 H 0.02 0.45 0.13 -0.55 8.24 8.29 1jxfA6 VAL 42 HA -0.00 -0.04 0.96 -0.75 4.13 4.30 1jxfA6 VAL 42 HB -0.01 0.01 -0.10 -0.04 2.12 1.97 1jxfA6 VAL 42 HG13 0.03 0.01 -0.17 -0.04 0.97 0.80 1jxfA6 VAL 42 HG23 0.12 0.05 -0.02 -0.04 0.95 1.06 1jxfA6 PHE 43 H 0.16 0.14 0.07 -0.55 8.34 8.15 1jxfA6 PHE 43 HA -0.03 0.09 0.39 -0.75 4.62 4.33 1jxfA6 PHE 43 HB2 -0.03 0.10 -0.22 -0.04 3.15 2.96 1jxfA6 PHE 43 HB3 0.05 -0.12 0.02 -0.04 3.06 2.96 1jxfA6 PHE 43 HD2 -0.05 -0.11 -0.20 -0.04 7.28 6.88 1jxfA6 PHE 43 HE2 -0.57 -0.03 -0.14 -0.04 7.38 6.60 1jxfA6 PHE 43 HZ -0.01 -0.05 -0.13 -0.04 7.32 7.09 1jxfA6 ALA 44 H -0.35 0.48 0.20 -0.55 8.40 8.19 1jxfA6 ALA 44 HA -0.05 -0.01 0.48 -0.75 4.34 4.01 1jxfA6 ALA 44 HB3 -0.35 0.01 0.14 -0.04 1.41 1.17 1jxfA6 ALA 45 H 0.03 0.18 0.18 -0.55 8.40 8.24 1jxfA6 ALA 45 HA -0.02 -0.05 0.35 -0.75 4.34 3.86 1jxfA6 ALA 45 HB3 0.02 0.05 0.04 -0.04 1.41 1.49 1jxfA6 ASP 46 H -0.13 0.14 0.32 -0.55 8.40 8.18 1jxfA6 ASP 46 HA -0.05 0.23 1.00 -0.75 4.63 5.06 1jxfA6 ASP 46 HB2 -0.06 0.12 0.08 -0.04 2.71 2.81 1jxfA6 ASP 46 HB3 -0.11 -0.13 0.28 -0.04 2.70 2.70 1jxfA6 GLY 47 H -0.08 0.23 -0.15 -0.55 8.43 7.88 1jxfA6 GLY 47 HA2 -0.07 0.02 0.32 -0.51 4.01 3.77 1jxfA6 GLY 47 HA3 -0.11 0.21 0.90 -0.51 4.01 4.50 1jxfA6 VAL 48 H -0.18 -0.03 -0.02 -0.55 8.24 7.46 1jxfA6 VAL 48 HA -0.17 0.22 0.85 -0.75 4.13 4.28 1jxfA6 VAL 48 HB -0.74 0.24 0.03 -0.04 2.12 1.61 1jxfA6 VAL 48 HG13 -0.08 -0.04 -0.06 -0.04 0.97 0.75 1jxfA6 VAL 48 HG23 -0.38 -0.00 0.02 -0.04 0.95 0.54 1jxfA6 ASP 49 H -0.01 0.08 0.13 -0.55 8.40 8.06 1jxfA6 ASP 49 HA 0.00 0.21 0.50 -0.75 4.63 4.58 1jxfA6 ASP 49 HB2 0.06 -0.01 0.11 -0.04 2.71 2.83 1jxfA6 ASP 49 HB3 0.04 -0.17 0.05 -0.04 2.70 2.58 1jxfA6 ALA 50 H 0.02 0.15 0.17 -0.55 8.40 8.20 1jxfA6 ALA 50 HA 0.05 0.19 0.57 -0.75 4.34 4.40 1jxfA6 ALA 50 HB3 0.02 0.03 0.15 -0.04 1.41 1.56 1jxfA6 ASP 51 H 0.02 0.14 0.11 -0.55 8.40 8.12 1jxfA6 ASP 51 HA 0.01 0.13 0.32 -0.75 4.63 4.34 1jxfA6 ASP 51 HB2 0.02 -0.09 0.13 -0.04 2.71 2.73 1jxfA6 ASP 51 HB3 0.01 0.08 -0.06 -0.04 2.70 2.69 1jxfA6 THR 52 H 0.06 -0.02 -0.49 -0.55 8.28 7.28 1jxfA6 THR 52 HA 0.05 0.09 0.36 -0.75 4.39 4.14 1jxfA6 THR 52 HB 0.20 0.03 0.01 -0.04 4.32 4.51 1jxfA6 THR 52 HG23 0.26 0.02 -0.04 -0.04 1.22 1.43 1jxfA6 ALA 53 H 0.23 0.37 -0.09 -0.55 8.40 8.36 1jxfA6 ALA 53 HA 0.31 -0.04 0.31 -0.75 4.34 4.16 1jxfA6 ALA 53 HB3 0.31 0.11 0.08 -0.04 1.41 1.86 1jxfA6 ALA 54 H 0.05 0.33 -0.94 -0.55 8.40 7.29 1jxfA6 ALA 54 HA -0.02 -0.01 0.44 -0.75 4.34 3.99 1jxfA6 ALA 54 HB3 -0.01 -0.05 0.07 -0.04 1.41 1.38 1jxfA6 LYS 55 H -0.05 0.80 0.08 -0.55 8.42 8.68 1jxfA6 LYS 55 HA -0.14 0.13 0.77 -0.75 4.32 4.33 1jxfA6 LYS 55 HB2 -0.06 -0.04 0.13 -0.04 1.87 1.86 1jxfA6 LYS 55 HB3 -0.08 0.03 0.19 -0.04 1.79 1.89 1jxfA6 LYS 55 HG2 -0.08 -0.07 0.00 -0.04 1.46 1.28 1jxfA6 LYS 55 HG3 -0.11 0.04 0.18 -0.04 1.46 1.53 1jxfA6 LYS 55 HD2 -0.04 -0.02 0.03 -0.04 1.69 1.62 1jxfA6 LYS 55 HD3 -0.04 -0.04 0.02 -0.04 1.68 1.59 1jxfA6 LYS 55 HE2 -0.07 0.05 0.08 -0.04 2.99 3.01 1jxfA6 LYS 55 HE3 -0.04 -0.02 0.03 -0.04 2.99 2.91 1jxfA6 LEU 56 H -0.21 0.24 -0.06 -0.55 8.37 7.80 1jxfA6 LEU 56 HA -0.41 0.10 0.75 -0.75 4.35 4.03 1jxfA6 LEU 56 HB2 -0.71 -0.02 0.02 -0.04 1.64 0.88 1jxfA6 LEU 56 HB3 -2.26 -0.04 0.06 -0.04 1.64 -0.64 1jxfA6 LEU 56 HG -0.27 -0.12 -0.04 -0.04 1.64 1.17 1jxfA6 LEU 56 HD13 -0.31 0.07 -0.10 -0.04 0.93 0.55 1jxfA6 LEU 56 HD23 -0.20 -0.07 -0.24 -0.04 0.89 0.34 1jxfA6 SER 57 H -0.24 0.11 -0.56 -0.55 8.46 7.22 1jxfA6 SER 57 HA -0.08 -0.14 0.77 -0.75 4.49 4.29 1jxfA6 SER 57 HB2 -0.09 0.11 0.24 -0.04 3.95 4.17 1jxfA6 SER 57 HB3 -0.08 -0.09 -0.02 -0.04 3.93 3.71 1jxfA6 HIS 58 H -0.09 0.48 0.42 -0.55 8.41 8.68 1jxfA6 HIS 58 HA -0.35 0.14 0.95 -0.75 4.63 4.63 1jxfA6 HIS 58 HB2 -0.42 0.14 0.22 -0.04 3.26 3.16 1jxfA6 HIS 58 HB3 -0.78 -0.22 0.11 -0.04 3.20 2.27 1jxfA6 HIS 58 HD2 -0.07 0.05 -0.28 -0.04 6.97 6.62 1jxfA6 HIS 58 HE1 -0.15 -0.04 0.10 -0.04 7.75 7.61 1jxfA6 LYS 59 H -0.13 0.24 0.00 -0.55 8.42 7.98 1jxfA6 LYS 59 HA 0.00 0.16 0.72 -0.75 4.32 4.45 1jxfA6 LYS 59 HB2 -0.03 0.02 0.09 -0.04 1.87 1.90 1jxfA6 LYS 59 HB3 0.01 0.03 0.19 -0.04 1.79 1.97 1jxfA6 LYS 59 HG2 0.01 0.02 -0.04 -0.04 1.46 1.41 1jxfA6 LYS 59 HG3 -0.03 -0.08 -0.20 -0.04 1.46 1.11 1jxfA6 LYS 59 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.59 1jxfA6 LYS 59 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 1jxfA6 LYS 59 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1jxfA6 LYS 59 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.95 1jxfA6 GLY 60 H -0.05 0.01 -0.64 -0.55 8.43 7.20 1jxfA6 GLY 60 HA2 0.10 0.15 0.53 -0.51 4.01 4.29 1jxfA6 GLY 60 HA3 0.26 -0.01 0.31 -0.51 4.01 4.06 1jxfA6 LEU 61 H 0.14 0.27 0.16 -0.55 8.37 8.40 1jxfA6 LEU 61 HA 0.04 0.11 0.48 -0.75 4.35 4.22 1jxfA6 LEU 61 HB2 0.05 -0.03 -0.09 -0.04 1.64 1.54 1jxfA6 LEU 61 HB3 0.11 -0.03 -0.03 -0.04 1.64 1.65 1jxfA6 LEU 61 HG 0.12 0.23 -0.01 -0.04 1.64 1.94 1jxfA6 LEU 61 HD13 0.12 -0.03 -0.30 -0.04 0.93 0.68 1jxfA6 LEU 61 HD23 0.26 -0.01 -0.06 -0.04 0.89 1.05 1jxfA6 ALA 62 H -0.19 0.12 0.11 -0.55 8.40 7.89 1jxfA6 ALA 62 HA -0.59 0.12 0.89 -0.75 4.34 4.00 1jxfA6 ALA 62 HB3 -0.14 0.09 -0.01 -0.04 1.41 1.31 1jxfA6 PHE 63 H -0.34 0.01 0.20 -0.55 8.34 7.65 1jxfA6 PHE 63 HA -0.00 0.18 0.90 -0.75 4.62 4.95 1jxfA6 PHE 63 HB2 -0.01 -0.01 0.03 -0.04 3.15 3.12 1jxfA6 PHE 63 HB3 -0.00 0.06 0.01 -0.04 3.06 3.08 1jxfA6 PHE 63 HD2 0.00 0.08 -0.17 -0.04 7.28 7.15 1jxfA6 PHE 63 HE2 0.02 0.03 -0.10 -0.04 7.38 7.29 1jxfA6 PHE 63 HZ 0.03 0.04 -0.12 -0.04 7.32 7.23 1jxfA6 ALA 64 H 0.03 -0.06 0.22 -0.55 8.40 8.05 1jxfA6 ALA 64 HA 0.05 0.25 0.74 -0.75 4.34 4.63 1jxfA6 ALA 64 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1jxfA6 ALA 65 H 0.01 0.19 0.09 -0.55 8.40 8.14 1jxfA6 ALA 65 HA -0.01 0.22 0.61 -0.75 4.34 4.40 1jxfA6 ALA 65 HB3 0.01 0.03 0.17 -0.04 1.41 1.57 1jxfA6 GLY 66 H -0.04 -0.00 -0.70 -0.55 8.43 7.14 1jxfA6 GLY 66 HA2 -0.03 0.24 0.85 -0.51 4.01 4.57 1jxfA6 GLY 66 HA3 -0.03 -0.03 0.21 -0.51 4.01 3.65 1jxfA6 GLU 67 H -0.09 -0.07 0.09 -0.55 8.60 7.99 1jxfA6 GLU 67 HA -0.12 0.12 0.59 -0.75 4.29 4.13 1jxfA6 GLU 67 HB2 -0.21 -0.09 0.23 -0.04 2.09 1.98 1jxfA6 GLU 67 HB3 -0.31 0.08 0.03 -0.04 1.99 1.75 1jxfA6 GLU 67 HG2 -0.08 -0.04 0.01 -0.04 2.34 2.20 1jxfA6 GLU 67 HG3 -0.10 -0.06 0.09 -0.04 2.34 2.22 1jxfA6 SER 68 H -0.15 0.23 0.28 -0.55 8.46 8.27 1jxfA6 SER 68 HA -0.16 0.09 0.93 -0.75 4.49 4.59 1jxfA6 SER 68 HB2 -0.05 -0.07 0.10 -0.04 3.95 3.88 1jxfA6 SER 68 HB3 -0.02 0.12 0.14 -0.04 3.93 4.12 1jxfA6 PHE 69 H 0.07 0.10 0.14 -0.55 8.34 8.10 1jxfA6 PHE 69 HA -0.10 0.18 0.81 -0.75 4.62 4.76 1jxfA6 PHE 69 HB2 -0.06 -0.05 0.04 -0.04 3.15 3.05 1jxfA6 PHE 69 HB3 -0.76 0.10 0.06 -0.04 3.06 2.42 1jxfA6 PHE 69 HD2 -0.17 0.04 -0.00 -0.04 7.28 7.10 1jxfA6 PHE 69 HE2 -0.01 -0.01 -0.08 -0.04 7.38 7.24 1jxfA6 PHE 69 HZ -0.00 -0.10 0.03 -0.04 7.32 7.20 1jxfA6 THR 70 H 0.18 0.25 0.24 -0.55 8.28 8.40 1jxfA6 THR 70 HA -0.12 0.37 1.02 -0.75 4.39 4.89 1jxfA6 THR 70 HB 0.03 -0.03 0.00 -0.04 4.32 4.29 1jxfA6 THR 70 HG23 -0.13 -0.02 0.04 -0.04 1.22 1.08 1jxfA6 SER 71 H -0.33 0.46 0.38 -0.55 8.46 8.43 1jxfA6 SER 71 HA -0.01 0.29 0.95 -0.75 4.49 4.98 1jxfA6 SER 71 HB2 0.05 0.05 -0.20 -0.04 3.95 3.80 1jxfA6 SER 71 HB3 -0.33 -0.09 -0.08 -0.04 3.93 3.39 1jxfA6 THR 72 H -0.07 0.23 0.06 -0.55 8.28 7.94 1jxfA6 THR 72 HA -0.03 0.21 0.93 -0.75 4.39 4.75 1jxfA6 THR 72 HB -0.04 -0.01 0.13 -0.04 4.32 4.36 1jxfA6 THR 72 HG23 -0.00 0.00 -0.08 -0.04 1.22 1.11 1jxfA6 PHE 73 H 0.13 0.51 0.13 -0.55 8.34 8.55 1jxfA6 PHE 73 HA -0.04 0.10 0.62 -0.75 4.62 4.54 1jxfA6 PHE 73 HB2 -0.05 0.15 -0.07 -0.04 3.15 3.15 1jxfA6 PHE 73 HB3 0.02 -0.00 0.04 -0.04 3.06 3.07 1jxfA6 PHE 73 HD2 -0.06 -0.07 -0.50 -0.04 7.28 6.60 1jxfA6 PHE 73 HE2 0.02 0.02 -0.18 -0.04 7.38 7.20 1jxfA6 PHE 73 HZ 0.12 0.04 -0.16 -0.04 7.32 7.27 1jxfA6 THR 74 H 0.08 0.28 -0.24 -0.55 8.28 7.86 1jxfA6 THR 74 HA 0.07 -0.01 0.70 -0.75 4.39 4.40 1jxfA6 THR 74 HB 0.04 0.04 -0.02 -0.04 4.32 4.34 1jxfA6 THR 74 HG23 0.03 0.01 -0.13 -0.04 1.22 1.08 1jxfA6 GLU 75 H 0.09 0.05 0.05 -0.55 8.60 8.24 1jxfA6 GLU 75 HA 0.06 0.15 0.38 -0.75 4.29 4.13 1jxfA6 GLU 75 HB2 0.10 -0.05 0.10 -0.04 2.09 2.20 1jxfA6 GLU 75 HB3 0.16 -0.06 -0.02 -0.04 1.99 2.03 1jxfA6 GLU 75 HG2 0.04 0.14 0.00 -0.04 2.34 2.48 1jxfA6 GLU 75 HG3 0.04 -0.03 -0.00 -0.04 2.34 2.31 1jxfA6 PRO 76 HA 0.05 -0.01 0.31 -0.51 4.44 4.27 1jxfA6 PRO 76 HB2 0.01 0.08 0.09 -0.04 2.28 2.43 1jxfA6 PRO 76 HB3 0.03 -0.18 -0.09 -0.04 2.02 1.74 1jxfA6 PRO 76 HG2 0.01 0.02 0.13 -0.04 2.03 2.15 1jxfA6 PRO 76 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 1jxfA6 PRO 76 HD2 0.03 0.03 0.15 -0.04 3.68 3.85 1jxfA6 PRO 76 HD3 0.04 0.21 0.23 -0.04 3.65 4.09 1jxfA6 GLY 77 H 0.02 0.11 0.14 -0.55 8.43 8.15 1jxfA6 GLY 77 HA2 -0.08 0.18 0.56 -0.51 4.01 4.15 1jxfA6 GLY 77 HA3 -0.17 -0.07 0.25 -0.51 4.01 3.51 1jxfA6 THR 78 H -0.39 0.19 0.03 -0.55 8.28 7.56 1jxfA6 THR 78 HA -0.14 0.31 0.80 -0.75 4.39 4.60 1jxfA6 THR 78 HB -0.16 -0.02 0.03 -0.04 4.32 4.14 1jxfA6 THR 78 HG23 -0.10 0.00 -0.04 -0.04 1.22 1.04 1jxfA6 TYR 79 H -0.09 0.31 0.06 -0.55 8.29 8.02 1jxfA6 TYR 79 HA -0.29 0.11 0.88 -0.75 4.56 4.52 1jxfA6 TYR 79 HB2 -0.72 -0.02 0.08 -0.04 3.06 2.36 1jxfA6 TYR 79 HB3 -1.85 0.04 -0.10 -0.04 2.98 1.03 1jxfA6 TYR 79 HD2 -0.07 0.02 -0.21 -0.04 7.15 6.85 1jxfA6 TYR 79 HE2 0.02 0.04 -0.12 -0.04 6.85 6.74 1jxfA6 THR 80 H -0.18 0.21 0.10 -0.55 8.28 7.86 1jxfA6 THR 80 HA -0.16 0.26 0.84 -0.75 4.39 4.58 1jxfA6 THR 80 HB -0.11 0.05 0.27 -0.04 4.32 4.50 1jxfA6 THR 80 HG23 -0.07 -0.01 -0.01 -0.04 1.22 1.09 1jxfA6 TYR 81 H -0.16 0.31 0.30 -0.55 8.29 8.19 1jxfA6 TYR 81 HA -0.56 0.22 1.16 -0.75 4.56 4.62 1jxfA6 TYR 81 HB2 -0.13 -0.00 -0.24 -0.04 3.06 2.65 1jxfA6 TYR 81 HB3 -0.38 -0.05 -0.15 -0.04 2.98 2.36 1jxfA6 TYR 81 HD2 -0.21 0.10 -0.12 -0.04 7.15 6.87 1jxfA6 TYR 81 HE2 0.22 0.01 -0.21 -0.04 6.85 6.82 1jxfA6 TYR 82 H -0.83 0.29 0.28 -0.55 8.29 7.48 1jxfA6 TYR 82 HA -0.74 0.13 0.94 -0.75 4.56 4.14 1jxfA6 TYR 82 HB2 -0.04 0.17 0.24 -0.04 3.06 3.38 1jxfA6 TYR 82 HB3 -0.22 -0.09 0.10 -0.04 2.98 2.74 1jxfA6 TYR 82 HD2 -0.05 -0.02 -0.36 -0.04 7.15 6.67 1jxfA6 TYR 82 HE2 -0.02 -0.03 -0.04 -0.04 6.85 6.72 1jxfA6 CYS 83 H 0.42 0.50 0.18 -0.55 8.50 9.06 1jxfA6 CYS 83 HA 0.33 0.21 0.61 -0.75 4.58 4.97 1jxfA6 CYS 83 HB2 0.43 0.19 0.16 -0.04 2.97 3.71 1jxfA6 CYS 83 HB3 0.19 -0.31 0.01 -0.04 2.97 2.82 1jxfA6 GLU 84 H 0.15 0.16 0.14 -0.55 8.60 8.50 1jxfA6 GLU 84 HA 0.16 0.07 0.28 -0.75 4.29 4.05 1jxfA6 GLU 84 HB2 0.08 -0.03 0.10 -0.04 2.09 2.20 1jxfA6 GLU 84 HB3 0.04 0.04 -0.01 -0.04 1.99 2.01 1jxfA6 GLU 84 HG2 0.09 0.01 0.03 -0.04 2.34 2.43 1jxfA6 GLU 84 HG3 0.09 -0.02 -0.02 -0.04 2.34 2.35 1jxfA6 PRO 85 HA -0.06 0.15 0.55 -0.51 4.44 4.56 1jxfA6 PRO 85 HB2 -0.36 0.06 -0.03 -0.04 2.28 1.91 1jxfA6 PRO 85 HB3 -0.12 0.05 0.06 -0.04 2.02 1.96 1jxfA6 PRO 85 HG2 -0.82 0.09 0.07 -0.04 2.03 1.33 1jxfA6 PRO 85 HG3 -0.16 0.08 0.03 -0.04 2.03 1.94 1jxfA6 PRO 85 HD2 -0.07 -0.04 -0.04 -0.04 3.68 3.49 1jxfA6 PRO 85 HD3 -0.02 0.09 0.14 -0.04 3.65 3.82 1jxfA6 HIS 86 H -0.41 0.11 -0.17 -0.55 8.41 7.38 1jxfA6 HIS 86 HA 0.04 0.14 0.59 -0.75 4.63 4.65 1jxfA6 HIS 86 HB2 0.15 0.00 0.25 -0.04 3.26 3.62 1jxfA6 HIS 86 HB3 0.07 -0.02 0.14 -0.04 3.20 3.35 1jxfA6 HIS 86 HD2 0.03 0.03 -0.11 -0.04 6.97 6.87 1jxfA6 HIS 86 HE1 -0.32 0.27 0.07 -0.04 7.75 7.72 1jxfA6 ARG 87 H -0.01 0.48 -0.79 -0.55 8.46 7.59 1jxfA6 ARG 87 HA -0.12 0.11 0.64 -0.75 4.34 4.21 1jxfA6 ARG 87 HB2 -0.48 -0.11 0.13 -0.04 1.90 1.40 1jxfA6 ARG 87 HB3 -0.18 0.19 0.05 -0.04 1.80 1.82 1jxfA6 ARG 87 HG2 -0.06 0.33 0.08 -0.04 1.67 1.98 1jxfA6 ARG 87 HG3 -0.08 -0.06 -0.17 -0.04 1.67 1.32 1jxfA6 ARG 87 HD2 -0.20 -0.07 -0.00 -0.04 3.22 2.91 1jxfA6 ARG 87 HD3 -0.07 -0.00 0.03 -0.04 3.22 3.13 1jxfA6 GLY 88 H 0.02 0.04 -0.49 -0.55 8.43 7.46 1jxfA6 GLY 88 HA2 -0.04 0.14 0.54 -0.51 4.01 4.14 1jxfA6 GLY 88 HA3 -0.03 0.06 0.32 -0.51 4.01 3.85 1jxfA6 ALA 89 H 0.04 -0.01 -0.03 -0.55 8.40 7.85 1jxfA6 ALA 89 HA 0.02 0.23 0.86 -0.75 4.34 4.70 1jxfA6 ALA 89 HB3 0.06 0.02 0.00 -0.04 1.41 1.45 1jxfA6 GLY 90 H 0.07 -0.06 0.18 -0.55 8.43 8.07 1jxfA6 GLY 90 HA2 0.04 0.03 0.27 -0.51 4.01 3.83 1jxfA6 GLY 90 HA3 0.03 0.20 0.79 -0.51 4.01 4.52 1jxfA6 MET 91 H 0.12 0.09 0.16 -0.55 8.47 8.30 1jxfA6 MET 91 HA 0.29 0.18 1.01 -0.75 4.52 5.25 1jxfA6 MET 91 HB2 0.18 -0.07 0.03 -0.04 2.15 2.25 1jxfA6 MET 91 HB3 0.45 -0.06 0.27 -0.04 2.03 2.65 1jxfA6 MET 91 HG2 0.02 -0.07 0.04 -0.04 2.63 2.57 1jxfA6 MET 91 HG3 -0.04 0.25 -0.13 -0.04 2.56 2.61 1jxfA6 MET 91 HE3 -1.32 -0.08 -0.14 -0.04 2.10 0.52 1jxfA6 VAL 92 H 0.18 0.31 0.22 -0.55 8.24 8.39 1jxfA6 VAL 92 HA -0.50 0.10 0.86 -0.75 4.13 3.85 1jxfA6 VAL 92 HB 0.00 0.04 -0.10 -0.04 2.12 2.02 1jxfA6 VAL 92 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.77 1jxfA6 VAL 92 HG23 -0.13 0.01 -0.11 -0.04 0.95 0.69 1jxfA6 GLY 93 H -0.78 0.36 0.23 -0.55 8.43 7.69 1jxfA6 GLY 93 HA2 -0.33 0.20 0.95 -0.51 4.01 4.33 1jxfA6 GLY 93 HA3 -1.26 0.02 0.36 -0.51 4.01 2.63 1jxfA6 LYS 94 H -0.01 0.91 0.34 -0.55 8.42 9.10 1jxfA6 LYS 94 HA -0.05 0.08 0.98 -0.75 4.32 4.57 1jxfA6 LYS 94 HB2 -0.03 -0.02 -0.03 -0.04 1.87 1.75 1jxfA6 LYS 94 HB3 -0.00 -0.01 0.05 -0.04 1.79 1.79 1jxfA6 LYS 94 HG2 -0.05 0.02 -0.02 -0.04 1.46 1.38 1jxfA6 LYS 94 HG3 -0.07 0.03 -0.02 -0.04 1.46 1.37 1jxfA6 LYS 94 HD2 -0.04 -0.01 -0.07 -0.04 1.69 1.53 1jxfA6 LYS 94 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.54 1jxfA6 LYS 94 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.90 1jxfA6 LYS 94 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1jxfA6 VAL 95 H 0.05 0.29 0.05 -0.55 8.24 8.08 1jxfA6 VAL 95 HA 0.17 0.13 0.73 -0.75 4.13 4.41 1jxfA6 VAL 95 HB -0.07 -0.09 0.18 -0.04 2.12 2.10 1jxfA6 VAL 95 HG13 -0.49 -0.02 -0.16 -0.04 0.97 0.26 1jxfA6 VAL 95 HG23 0.35 0.02 -0.08 -0.04 0.95 1.21 1jxfA6 VAL 96 H 0.09 0.38 0.21 -0.55 8.24 8.38 1jxfA6 VAL 96 HA -0.01 0.28 0.95 -0.75 4.13 4.60 1jxfA6 VAL 96 HB 0.05 0.08 0.08 -0.04 2.12 2.28 1jxfA6 VAL 96 HG13 0.02 0.00 -0.14 -0.04 0.97 0.82 1jxfA6 VAL 96 HG23 0.00 0.04 -0.24 -0.04 0.95 0.71 1jxfA6 VAL 97 H -0.00 0.32 0.11 -0.55 8.24 8.12 1jxfA6 VAL 97 HA 0.10 0.17 0.73 -0.75 4.13 4.37 1jxfA6 VAL 97 HB 0.06 -0.15 0.05 -0.04 2.12 2.04 1jxfA6 VAL 97 HG13 0.11 0.02 -0.40 -0.04 0.97 0.66 1jxfA6 VAL 97 HG23 -0.12 -0.03 -0.18 -0.04 0.95 0.58 1jxfA6 ASP 98 H 0.07 0.37 -0.12 -0.55 8.40 8.17 1jxfA6 ASP 98 HA 0.03 0.26 0.78 -0.75 4.63 4.95 1jxfA6 ASP 98 HB2 0.04 0.24 0.10 -0.04 2.71 3.05 1jxfA6 ASP 98 HB3 0.03 -0.06 0.06 -0.04 2.70 2.69